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Density functional theory study for the cycloaddition of 1,3-butadienes with dimethyl acetylenedicarboxylate. Polar stepwise vs concerted mechanisms
(2002)
The molecular mechanisms for the cycloaddition reactions of four low activated 1,3-butadiene systems (1,3-butadiene, (E)-1,3-pentadiene, (Z)-1,3-pentadiene, and 4-methyl-1,3-pentadiene) with dimethyl acetylenedicarboxylate ...
Predicting the reaction mechanism of nucleophilic substitutions at carbonyl and thiocarbonyl centres of esters and thioesters
(John Wiley & Sons, 2012)
In nucleophilic substitution reactions at carbonyl centres, there are two possible channels. The first one occurs when the attack of nucleophilic agents takes place simultaneously with the departure of the nucleofuge. This ...